[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

C24H24N2O3S — CID 127038812

IUPAC[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H24N2O3S/c1-15-5-3-6-18(11-15)23-22(25-16(2)30-23)24(27)26-10-4-7-19(26)12-17-8-9-20-21(13-17)29-14-28-20/h3,5-6,8-9,11,13,19H,4,7,10,12,14H2,1-2H3/t19-/m0/s1
InChIKeyWSFODJHZTULNHW-IBGZPJMESA-N
MW420.53 g/mol
LogP5.00
Rot. Bonds4

About [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127038812) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127038812
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H24N2O3S/c1-15-5-3-6-18(11-15)23-22(25-16(2)30-23)24(27)26-10-4-7-19(26)12-17-8-9-20-21(13-17)29-14-28-20/h3,5-6,8-9,11,13,19H,4,7,10,12,14H2,1-2H3/t19-/m0/s1
InChIKeyWSFODJHZTULNHW-IBGZPJMESA-N
XLogP5.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 91800569
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 661159
1,3-benzodioxol-5-yl[2-(4-methylphenyl)-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl]methanone
CID 7693701
7-(3,4-dimethoxyphenyl)-5-(2-fluorobenzyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906389
[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038813
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127038819
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038820
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038821
[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038822
[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039128
[(2S)-2-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039129

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 127038812) is [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is WSFODJHZTULNHW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-15-5-3-6-18(11-15)23-22(25-16(2)30-23)24(27)26-10-4-7-19(26)12-17-8-9-20-21(13-17)29-14-28-20/h3,5-6,8-9,11,13,19H,4,7,10,12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 420.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127038812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).